CID 6158

Nsc 90825

Structural Information

Molecular Formula
C20H28FNO
SMILES
C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H28FNO/c21-18-8-6-17(7-9-18)19(23)5-4-14-22-15-12-20(13-16-22)10-2-1-3-11-20/h6-9H,1-5,10-16H2
InChIKey
HTYMBWFCAKHGOC-UHFFFAOYSA-N
Compound name
4-(3-azaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.21548 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.22276 180.1
[M+Na]+ 340.20470 181.7
[M-H]- 316.20820 183.5
[M+NH4]+ 335.24930 194.2
[M+K]+ 356.17864 176.7
[M+H-H2O]+ 300.21274 169.2
[M+HCOO]- 362.21368 191.9
[M+CH3COO]- 376.22933 206.3
[M+Na-2H]- 338.19015 179.9
[M]+ 317.21493 170.7
[M]- 317.21603 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe